(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone

C28H27N3O3S — CID 3867363

IUPAC(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCSc1ncccc1C(=O)N1CCC2(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)C2)CC1
InChIInChI=1S/C28H27N3O3S/c1-35-25-23(8-5-16-29-25)26(32)30-17-13-28(14-18-30)15-19-31(20-28)27(33)24-12-11-22(34-24)10-9-21-6-3-2-4-7-21/h2-8,11-12,16H,13-15,17-20H2,1H3
InChIKeyMYBCLGIGUWJOKA-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.56
Rot. Bonds3

About (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone

(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 3867363) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID3867363
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCSc1ncccc1C(=O)N1CCC2(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)C2)CC1
InChIInChI=1S/C28H27N3O3S/c1-35-25-23(8-5-16-29-25)26(32)30-17-13-28(14-18-30)15-19-31(20-28)27(33)24-12-11-22(34-24)10-9-21-6-3-2-4-7-21/h2-8,11-12,16H,13-15,17-20H2,1H3
InChIKeyMYBCLGIGUWJOKA-UHFFFAOYSA-N
XLogP4.56
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone
CID 3672244
[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 3868214
(2-methylsulfanyl-3-pyridinyl)-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3868204
N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3679272
8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3866845
but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3809575
N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
CID 3718684
N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide
CID 3784698
[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 3849936
8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 170502619
1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3801745
3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one
CID 3337588

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone (CID 3867363) is (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone is CSc1ncccc1C(=O)N1CCC2(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)C2)CC1.
What is the InChIKey of (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is MYBCLGIGUWJOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-35-25-23(8-5-16-29-25)26(32)30-17-13-28(14-18-30)15-19-31(20-28)27(33)24-12-11-22(34-24)10-9-21-6-3-2-4-7-21/h2-8,11-12,16H,13-15,17-20H2,1H3.
What are the key properties of (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone?
(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 485.61 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 3867363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).